methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

C19H18N2O3 — CID 155813024

IUPACmethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C19H18N2O3/c1-23-19(22)16-10-14-8-5-9-15-11-20-24-18(15)17(14)21(16)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3
InChIKeyBBBHCZXMUXKWFA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.47
Rot. Bonds3

About methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 155813024) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155813024
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C19H18N2O3/c1-23-19(22)16-10-14-8-5-9-15-11-20-24-18(15)17(14)21(16)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3
InChIKeyBBBHCZXMUXKWFA-UHFFFAOYSA-N
XLogP3.47
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The IUPAC name of methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 155813024) is methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.
What is the SMILES notation for methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The canonical SMILES for methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is COC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2.
What is the InChIKey of methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is BBBHCZXMUXKWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-19(22)16-10-14-8-5-9-15-11-20-24-18(15)17(14)21(16)12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3.
What are the key properties of methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is sourced from PubChem (CID 155813024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).